bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium

C157H149F20IO21S7 — CID 161079031

IUPACbis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23OS.C21H21S.C20H26I.4C16H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;4*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-21H,1-9H3;4-17H,1-3H3;4-15H,1-3H3;7-14H,1-6H3;4*1-9,14H,(H,23,24,25)/q4*+1;;;;/p-4
InChIKeyUFQWVFZEJURLPD-UHFFFAOYSA-J
MW3103.23 g/mol
LogP37.07
Rot. Bonds32

About bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium

bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium (PubChem CID 161079031) has the molecular formula C157H149F20IO21S7 and a molecular weight of 3103.23 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
PubChem CID161079031
Molecular FormulaC157H149F20IO21S7
Molecular Weight3103.23 g/mol
Exact Mass3100.74
IUPAC Namebis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23OS.C21H21S.C20H26I.4C16H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;4*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-21H,1-9H3;4-17H,1-3H3;4-15H,1-3H3;7-14H,1-6H3;4*1-9,14H,(H,23,24,25)/q4*+1;;;;/p-4
InChIKeyUFQWVFZEJURLPD-UHFFFAOYSA-J
XLogP37.07
TPSA343.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003103.23
LogP ≤ 537.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium (CID 161079031) is bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
The InChIKey is UFQWVFZEJURLPD-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C22H23OS.C21H21S.C20H26I.4C16H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;4*17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-21H,1-9H3;4-17H,1-3H3;4-15H,1-3H3;7-14H,1-6H3;4*1-9,14H,(H,23,24,25)/q4*+1;;;;/p-4.
What are the key properties of bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium?
bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium has a molecular weight of 3103.23 g/mol, XLogP of 37.07, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 161079031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).